MMsINC Database Search


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MMsINC code: MMs03337073

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(CC(O)COCC)c1ccccc1

InChI:

InChI=1/C11H16O3/c1-2-13-8-10(12)9-14-11-6-4-3-5-7-11/h3-7,10,12H,2,8-9H2,1H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.061 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.70257	SlogP: 1.4628	Reactive groups: 0

Topological Properties
Globularity: 0.0294271	Sterimol/B1: 2.43264	Sterimol/B2: 3.56025	Sterimol/B3: 3.60413
Sterimol/B4: 4.20008	Sterimol/L: 15.9023

Surface and Volume Properties
Accessible surface: 451.348	Positive charged surface: 310.538	Negative charged surface: 140.81	Volume: 204.375
Hydrophobic surface: 372.635	Hydrophilic surface: 78.713

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.